Formation of the Vilsmeier-Haack complex: the performance of different levels of theory
Ozpinar GA, Kaufmann DE, Clark T (2011)
Publication Type: Journal article
Publication year: 2011
Journal
Publisher: Springer Verlag (Germany)
Book Volume: 17
Pages Range: 3209--3217
Volume: 17
Issue: 12
Journal Issue: 12
DOI: 10.1007/s00894-010-0941-z
Abstract
Because of discrepancies in the available experimental data, an extensive theoretical investigation of the formation of the Vilsmeier-Haack (VH) complex has been carried out. The barriers to complex formation calculated using eight different density functional methods (BLYP, B2-PLYP, B3LYP, B3PW91, MPW1K, M06-2X, and PBE1PBE), MP2, and extrapolation techniques (CBS-QB3, G3B3) with several basis sets (6 − 31 + G**, 6 − 311++G**, 6 − 311 + (3df,2p), aug-cc-pVDZ, and aug-cc-pVTZ) were compared with experimental data. For the overall reaction, MP2/aug-cc-pVDZ and M06-2X/6−31 + G(d,p) perform best compared to the CBS techniques. The results help clarify some open mechanistic questions.
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APA:
Ozpinar, G.A., Kaufmann, D.E., & Clark, T. (2011). Formation of the Vilsmeier-Haack complex: the performance of different levels of theory. Journal of Molecular Modeling, 17(12), 3209--3217. https://dx.doi.org/10.1007/s00894-010-0941-z
MLA:
Ozpinar, Gul Altinbas, Dieter E. Kaufmann, and Timothy Clark. "Formation of the Vilsmeier-Haack complex: the performance of different levels of theory." Journal of Molecular Modeling 17.12 (2011): 3209--3217.
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